5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]isoquinoline

• ChemBase编号: 368197
• 分子式: C26H24FN3O3
• 平均质量: 445.4854632
• 单一同位素质量: 445.18016986
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C26H24FN3O3/c27-23-6-2-1-4-19(23)14-18-9-12-30(13-10-18)26(31)24-15-21(33-29-24)17-32-25-7-3-5-20-16-28-11-8-22(20)25/h1-8,11,15-16,18H,9-10,12-14,17H2
• InChIKey: XPMYMAPEBYGQMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]isoquinoline
• IUPAC传统名: 5-[(3-{4-[(2-fluorophenyl)methyl]piperidine-1-carbonyl}-1,2-oxazol-5-yl)methoxy]isoquinoline
• 别名: 5-[(3-{[4-(2-fluorobenzyl)-1-piperidinyl]carbonyl}-5-isoxazolyl)methoxy]isoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0967584
• LogD (pH = 7.4): 4.1381407
• Log P: 4.138701
• 摩尔折射率: 122.8494 cm^3
• 极化性: 47.36423 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.96
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6